1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 356438
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)CCCc1c[nH]nc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)N(C)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H27N7O/c1-23(2)17-14-8-9-25(12-15(14)21-18(22-17)24(3)4)16(26)7-5-6-13-10-19-20-11-13/h10-11H,5-9,12H2,1-4H3,(H,19,20)
• InChIKey: ISCQRZALROKQHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: N,N,N',N'-tetramethyl-7-[4-(1H-pyrazol-4-yl)butanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3093443
• LogD (pH = 7.4): 1.8423994
• Log P: 1.8563794
• 摩尔折射率: 105.0516 cm^3
• 极化性: 37.963676 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.6
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6